[3-[[(2S,4S,6R)-2-[[(2R,5R,6S,7R,8R,11R,13R,14R,15R)-5-ethyl-1,6,7-trihydroxy-2,6,8,9,11,13,15-heptamethyl-3-oxo-4,16-dioxa-9-azabicyclo[11.2.1]hexadecan-14-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-2-hydroxypropyl] 4-fluorobenzoate

C39H63FN2O12 — CID 59422084

About [3-[[(2S,4S,6R)-2-[[(2R,5R,6S,7R,8R,11R,13R,14R,15R)-5-ethyl-1,6,7-trihydroxy-2,6,8,9,11,13,15-heptamethyl-3-oxo-4,16-dioxa-9-azabicyclo[11.2.1]hexadecan-14-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-2-hydroxypropyl] 4-fluorobenzoate

[3-[[(2S,4S,6R)-2-[[(2R,5R,6S,7R,8R,11R,13R,14R,15R)-5-ethyl-1,6,7-trihydroxy-2,6,8,9,11,13,15-heptamethyl-3-oxo-4,16-dioxa-9-azabicyclo[11.2.1]hexadecan-14-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-2-hydroxypropyl] 4-fluorobenzoate (PubChem CID 59422084) has the molecular formula C39H63FN2O12 and a molecular weight of 770.93 g/mol. Its IUPAC name is [3-[[(2S,4S,6R)-2-[[(2R,5R,6S,7R,8R,11R,13R,14R,15R)-5-ethyl-1,6,7-trihydroxy-2,6,8,9,11,13,15-heptamethyl-3-oxo-4,16-dioxa-9-azabicyclo[11.2.1]hexadecan-14-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-2-hydroxypropyl] 4-fluorobenzoate.

Molecular Properties

• Compound Name: [3-[[(2S,4S,6R)-2-[[(2R,5R,6S,7R,8R,11R,13R,14R,15R)-5-ethyl-1,6,7-trihydroxy-2,6,8,9,11,13,15-heptamethyl-3-oxo-4,16-dioxa-9-azabicyclo[11.2.1]hexadecan-14-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-2-hydroxypropyl] 4-fluorobenzoate
• PubChem CID: 59422084
• Molecular Formula: C39H63FN2O12
• Molecular Weight: 770.93 g/mol
• Exact Mass: 770.44
• IUPAC Name: [3-[[(2S,4S,6R)-2-[[(2R,5R,6S,7R,8R,11R,13R,14R,15R)-5-ethyl-1,6,7-trihydroxy-2,6,8,9,11,13,15-heptamethyl-3-oxo-4,16-dioxa-9-azabicyclo[11.2.1]hexadecan-14-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-2-hydroxypropyl] 4-fluorobenzoate
• SMILES: CC[C@H]1OC(=O)[C@H](C)C2(O)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)CC(O)COC(=O)c3ccc(F)cc3)C1O)C2C
• InChI: InChI=1S/C39H63FN2O12/c1-11-30-38(8,48)32(45)25(6)41(9)18-21(2)17-37(7)33(23(4)39(49,54-37)24(5)34(46)52-30)53-36-31(44)29(16-22(3)51-36)42(10)19-28(43)20-50-35(47)26-12-14-27(40)15-13-26/h12-15,21-25,28-33,36,43-45,48-49H,11,16-20H2,1-10H3/t21-,22-,23?,24+,25-,28?,29+,30-,31?,32-,33-,36+,37-,38-,39?/m1/s1
• InChIKey: TZEDKVZRWYEWDB-TZAFJNIHSA-N
• XLogP: 2.07
• TPSA: 187.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.93
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [3-[[(2S,4S,6R)-2-[[(2R,5R,6S,7R,8R,11R,13R,14R,15R)-5-ethyl-1,6,7-trihydroxy-2,6,8,9,11,13,15-heptamethyl-3-oxo-4,16-dioxa-9-azabicyclo[11.2.1]hexadecan-14-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-2-hydroxypropyl] 4-fluorobenzoate?

The IUPAC name of [3-[[(2S,4S,6R)-2-[[(2R,5R,6S,7R,8R,11R,13R,14R,15R)-5-ethyl-1,6,7-trihydroxy-2,6,8,9,11,13,15-heptamethyl-3-oxo-4,16-dioxa-9-azabicyclo[11.2.1]hexadecan-14-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-2-hydroxypropyl] 4-fluorobenzoate (CID 59422084) is [3-[[(2S,4S,6R)-2-[[(2R,5R,6S,7R,8R,11R,13R,14R,15R)-5-ethyl-1,6,7-trihydroxy-2,6,8,9,11,13,15-heptamethyl-3-oxo-4,16-dioxa-9-azabicyclo[11.2.1]hexadecan-14-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-2-hydroxypropyl] 4-fluorobenzoate.

What is the SMILES notation for [3-[[(2S,4S,6R)-2-[[(2R,5R,6S,7R,8R,11R,13R,14R,15R)-5-ethyl-1,6,7-trihydroxy-2,6,8,9,11,13,15-heptamethyl-3-oxo-4,16-dioxa-9-azabicyclo[11.2.1]hexadecan-14-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-2-hydroxypropyl] 4-fluorobenzoate?

The canonical SMILES for [3-[[(2S,4S,6R)-2-[[(2R,5R,6S,7R,8R,11R,13R,14R,15R)-5-ethyl-1,6,7-trihydroxy-2,6,8,9,11,13,15-heptamethyl-3-oxo-4,16-dioxa-9-azabicyclo[11.2.1]hexadecan-14-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-2-hydroxypropyl] 4-fluorobenzoate is CC[C@H]1OC(=O)[C@H](C)C2(O)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)CC(O)COC(=O)c3ccc(F)cc3)C1O)C2C.

What is the InChIKey of [3-[[(2S,4S,6R)-2-[[(2R,5R,6S,7R,8R,11R,13R,14R,15R)-5-ethyl-1,6,7-trihydroxy-2,6,8,9,11,13,15-heptamethyl-3-oxo-4,16-dioxa-9-azabicyclo[11.2.1]hexadecan-14-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-2-hydroxypropyl] 4-fluorobenzoate?

The InChIKey is TZEDKVZRWYEWDB-TZAFJNIHSA-N. The full InChI is InChI=1S/C39H63FN2O12/c1-11-30-38(8,48)32(45)25(6)41(9)18-21(2)17-37(7)33(23(4)39(49,54-37)24(5)34(46)52-30)53-36-31(44)29(16-22(3)51-36)42(10)19-28(43)20-50-35(47)26-12-14-27(40)15-13-26/h12-15,21-25,28-33,36,43-45,48-49H,11,16-20H2,1-10H3/t21-,22-,23?,24+,25-,28?,29+,30-,31?,32-,33-,36+,37-,38-,39?/m1/s1.

What are the key properties of [3-[[(2S,4S,6R)-2-[[(2R,5R,6S,7R,8R,11R,13R,14R,15R)-5-ethyl-1,6,7-trihydroxy-2,6,8,9,11,13,15-heptamethyl-3-oxo-4,16-dioxa-9-azabicyclo[11.2.1]hexadecan-14-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-2-hydroxypropyl] 4-fluorobenzoate?

[3-[[(2S,4S,6R)-2-[[(2R,5R,6S,7R,8R,11R,13R,14R,15R)-5-ethyl-1,6,7-trihydroxy-2,6,8,9,11,13,15-heptamethyl-3-oxo-4,16-dioxa-9-azabicyclo[11.2.1]hexadecan-14-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-2-hydroxypropyl] 4-fluorobenzoate has a molecular weight of 770.93 g/mol, XLogP of 2.07, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(2S,4S,6R)-2-[[(2R,5R,6S,7R,8R,11R,13R,14R,15R)-5-ethyl-1,6,7-trihydroxy-2,6,8,9,11,13,15-heptamethyl-3-oxo-4,16-dioxa-9-azabicyclo[11.2.1]hexadecan-14-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-2-hydroxypropyl] 4-fluorobenzoate is sourced from PubChem (CID 59422084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).